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Cs2HfZn

Alexandria ALEX

Alex-ID: agm005490124 · 空间群: I-42d (#122)

基础信息

化学式
Cs2HfZn
Alex-ID
agm005490124
元素数
3
位点数
8
空间群
I-42d (#122)
晶系
tetragonal
体积
512.85
ų
晶胞参数 a
10.2202
Å
晶胞参数 b
10.2202
Å
晶胞参数 c
10.2202
Å
α 角
93.79
°
β 角
93.79
°
γ 角
150.19
°

组成

元素组成(原子分数)
组成信息
化学式
Cs2HfZn
Cs
4.00 · 50.0%
Hf
2.00 · 25.0%
Zn
2.00 · 25.0%

能量与稳定性

凸包上方能量
1.1051
eV/atom
形成能
1.0040
eV/atom
校正后总能量
-17.8569
eV
原始总能量
-17.8569
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0023
eV
费米能级态密度
11.2782
总磁矩
1.7566
μB

其他信息

原型 ID

ABC2_317_spg122

分解产物

Hf3Zn2 HfZn2 Cs

计算时间

2023-03-19 05:17:07.345424

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005490124).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

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样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005490124
data_agm005490124
_cell_length_a     10.22015
_cell_length_b     10.22015
_cell_length_c     10.22015
_cell_angle_alpha  93.79390
_cell_angle_beta   93.79390
_cell_angle_gamma  150.18836
_cell_volume       512.85448
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Cs1 Cs 0.70559 0.37500 0.83059 1.00000
  Cs2 Cs 0.54441 0.87500 0.16941 1.00000
  Cs3 Cs 0.12500 0.29441 0.66941 1.00000
  Cs4 Cs 0.62500 0.45559 0.33059 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Hf2 Hf 0.25000 0.75000 0.50000 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Zn2 Zn 0.75000 0.25000 0.50000 1.00000
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